GENERAL INFO

Title: 000281013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -821.142356353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0451 4.3677 -1.4215 5.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3177 -98.1197 -102.9007 13.0492 0.3410 -1.8920

JOB |

Energies

Energy Value Units
SCF Done: -821.142375065 Eh
Zero-point correction 0.267064 Eh
Thermal correction to Energy 0.285837 Eh
Thermal correction to Enthalpy 0.286781 Eh
Thermal correction to Gibbs Free Energy 0.215796 Eh
Sum of electronic and zero-point Energies -820.875311 Eh
Sum of electronic and thermal Energies -820.856538 Eh
Sum of electronic and thermal Enthalpies -820.855594 Eh
Sum of electronic and thermal Free Energies -820.926579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2092 -4.7238 -1.7831 5.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3002 -101.4412 -102.0343 11.1306 -3.3404 1.0226

Report data Creative Commons License
This HTML file Creative Commons License